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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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EXIT CODE: 7; CASPT2 with imaginary shifts #204

Open Alexandr-Zaykov opened 4 years ago

Alexandr-Zaykov commented 4 years ago

Dear devs,

I have encountered error code 7 (sigbus, I believe?) during CASPT2 calculation. The error is reproducible. Usually, it would mean the computer has run out of RAM, but there was still plenty left (over 240 GB to be precise). At the time of the crash, BAGEL used up around 260 GB of 505 GB installed. I am appending both input and output files. Cheers!

12v12.out.txt 12v12.json.txt

Alexandr-Zaykov commented 4 years ago

A little update on the issue: CASSCF calculation of the same molecule attempting to use 16 electrons in 16 orbitals takes up over 490 GB of RAM without crashing.